N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C33H42N6O3S — CID 167148783

About N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 167148783) has the molecular formula C33H42N6O3S and a molecular weight of 602.81 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 167148783
• Molecular Formula: C33H42N6O3S
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.30
• IUPAC Name: N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1nn(COCCS(C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3ccccc32)cc1
• InChI: InChI=1S/C33H42N6O3S/c1-22-30(23(2)39(37-22)21-42-19-20-43(4,5)6)25-11-14-26(15-12-25)35-33(41)31(36-32(40)29-17-18-34-38(29)3)28-16-13-24-9-7-8-10-27(24)28/h7-12,14-15,17-18,28,31H,13,16,19-21H2,1-6H3,(H,35,41)(H,36,40)/t28-,31+/m1/s1
• InChIKey: ZZQHIDOJFLBSQE-MVSFAKPFSA-N
• XLogP: 5.04
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 167148783) is N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1nn(COCCS(C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3ccccc32)cc1.

What is the InChIKey of N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is ZZQHIDOJFLBSQE-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H42N6O3S/c1-22-30(23(2)39(37-22)21-42-19-20-43(4,5)6)25-11-14-26(15-12-25)35-33(41)31(36-32(40)29-17-18-34-38(29)3)28-16-13-24-9-7-8-10-27(24)28/h7-12,14-15,17-18,28,31H,13,16,19-21H2,1-6H3,(H,35,41)(H,36,40)/t28-,31+/m1/s1.

What are the key properties of N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 602.81 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 167148783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).